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L-Ornithine, Acetate (1:1)
CAS: 60259-81-6 | C7H16N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60259-81-6
Molecular Formula:
C7H16N2O4
Molecular Mass:
192.22 g/mol
Names and Synonyms:
L-Ornithine, Acetate (1:1)
L-Ornithine, acetate (1:1)
L-Ornithine, monoacetate
Ornithine acetate
Identifiers:
SMILES:
CC(=O)O.NCCC[C@H](N)C(=O)O
InChI:
InChI=1S/C5H12N2O2.C2H4O2/c6-3-1-2-4(7)5(8)9;1-2(3)4/h4H,1-3,6-7H2,(H,8,9);1H3,(H,3,4)/t4-;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.22 g/mol | CAS Common Chemistry |
| 192.21500000000003 g/mol | RDKit | |
| 192.111006992 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C.O=C(O)C(N)CCCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2O2.C2H4O2/c6-3-1-2-4(7)5(8)9;1-2(3)4/h4H,1-3,6-7H2,(H,8,9);1H3,(H,3,4)/t4-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PHEDTXJYYFZENX-WCCKRBBISA-N | CAS Common Chemistry |
| Name | L-Ornithine, acetate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 126.64 Ų | RDKit |
| LogP | -0.7718999999999998 | RDKit |
| Molar Refractivity | 47.2094 | RDKit |
